1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate

C40H64N2O13 — CID 123340883

IUPAC1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate
SMILESCC(C)(CCC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)CCC(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O)CC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C40H64N2O13/c1-35(2,25-37(5,6)33(49)54-41-27(43)13-14-28(41)44)19-17-31(47)51-23-21-39(9,10)52-24-22-40(11,12)53-32(48)18-20-36(3,4)26-38(7,8)34(50)55-42-29(45)15-16-30(42)46/h13-16,43-46H,17-26H2,1-12H3
InChIKeyJYNPAKCBFLNQDZ-UHFFFAOYSA-N
MW780.95 g/mol
LogP6.61
Rot. Bonds22

About 1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate

1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate (PubChem CID 123340883) has the molecular formula C40H64N2O13 and a molecular weight of 780.95 g/mol. Its IUPAC name is 1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate.

Molecular Properties

Compound Name1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate
PubChem CID123340883
Molecular FormulaC40H64N2O13
Molecular Weight780.95 g/mol
Exact Mass780.44
IUPAC Name1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate
SMILESCC(C)(CCC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)CCC(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O)CC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C40H64N2O13/c1-35(2,25-37(5,6)33(49)54-41-27(43)13-14-28(41)44)19-17-31(47)51-23-21-39(9,10)52-24-22-40(11,12)53-32(48)18-20-36(3,4)26-38(7,8)34(50)55-42-29(45)15-16-30(42)46/h13-16,43-46H,17-26H2,1-12H3
InChIKeyJYNPAKCBFLNQDZ-UHFFFAOYSA-N
XLogP6.61
TPSA205.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate?
The IUPAC name of 1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate (CID 123340883) is 1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate.
What is the SMILES notation for 1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate?
The canonical SMILES for 1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate is CC(C)(CCC(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)CCC(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O)CC(C)(C)C(=O)On1c(O)ccc1O.
What is the InChIKey of 1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate?
The InChIKey is JYNPAKCBFLNQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O13/c1-35(2,25-37(5,6)33(49)54-41-27(43)13-14-28(41)44)19-17-31(47)51-23-21-39(9,10)52-24-22-40(11,12)53-32(48)18-20-36(3,4)26-38(7,8)34(50)55-42-29(45)15-16-30(42)46/h13-16,43-46H,17-26H2,1-12H3.
What are the key properties of 1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate?
1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate has a molecular weight of 780.95 g/mol, XLogP of 6.61, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,5-dihydroxypyrrol-1-yl) 7-O-[3-[3-[7-(2,5-dihydroxypyrrol-1-yl)oxy-4,4,6,6-tetramethyl-7-oxoheptanoyl]oxy-3-methylbutoxy]-3-methylbutyl] 2,2,4,4-tetramethylheptanedioate is sourced from PubChem (CID 123340883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).